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BlogNovember 2012

After the recent blog post on the testing of the CSD System software, I thought I’d fill you in on some more details of the exciting new features that are going to be available in this year’s release of the CSDS. The period building up to a CSDS release is always a great opportunity to review the various enhancements that have been requested by users and prioritise a selection to be included in the annual update. We can also assess whether any other software developments or research going on in the building can be harnessed to provide new functionality for the users with a bit of work.

This year, mostly in response to user feedback, the major CSDS improvements that we’ve made are in the Mercury visualiser, the Solid Form module and IsoStar (our CSD knowledge base of intermolecular interactions). The Mercury visualiser in particular has been completely over-hauled with a lot of work done on the visualisation code to improve the resolution, add anti-aliasing, improve depth-cueing, speed up rendering and provide a quicker refresh rate for large structures. As soon as you open up your new version of Mercury you should see the difference – every molecule now looks like it’s been lovingly rendered by your favourite computer animation film studio (albeit without the fur and toothy grin)!

​First off, I need to introduce myself. I am the newest member of the CCDC team and its Business Director. You can see the formal stuff in my biography here, and on LinkedIn. Here’s a bit of colour: I’m a Brit who studied in Oxford and (what was then West) Berlin, I’m married to an American and we split our time between the UK and New Jersey. I’ve been involved in all aspects of computational chemistry for the best part of thirty years – and I enjoy it. So CCDC is very much a natural home for me.